5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione

C23H25N3O5 — CID 108544705

IUPAC5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
SMILESCC(C)CN1C(=O)c2ccc(C(=O)N3CCCN(C(=O)c4ccco4)CC3)cc2C1=O
InChIInChI=1S/C23H25N3O5/c1-15(2)14-26-21(28)17-7-6-16(13-18(17)22(26)29)20(27)24-8-4-9-25(11-10-24)23(30)19-5-3-12-31-19/h3,5-7,12-13,15H,4,8-11,14H2,1-2H3
InChIKeyUUIGXJARSPKEOF-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.52
Rot. Bonds4

About 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione

5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione (PubChem CID 108544705) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
PubChem CID108544705
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
SMILESCC(C)CN1C(=O)c2ccc(C(=O)N3CCCN(C(=O)c4ccco4)CC3)cc2C1=O
InChIInChI=1S/C23H25N3O5/c1-15(2)14-26-21(28)17-7-6-16(13-18(17)22(26)29)20(27)24-8-4-9-25(11-10-24)23(30)19-5-3-12-31-19/h3,5-7,12-13,15H,4,8-11,14H2,1-2H3
InChIKeyUUIGXJARSPKEOF-UHFFFAOYSA-N
XLogP2.52
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108544708
2-(2-methylpropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545802
5-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108544331
5-(4-acetylpiperazine-1-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione
CID 39349762
N,N-dimethyl-4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxamide
CID 108568252
5-[4-(2-methylbenzoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108534962
5-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108534968
5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108534951
furan-2-yl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 21026314
5-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108568248
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110798012
butyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate
CID 108568251

Frequently Asked Questions

What is the IUPAC name of 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione?
The IUPAC name of 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione (CID 108544705) is 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione is CC(C)CN1C(=O)c2ccc(C(=O)N3CCCN(C(=O)c4ccco4)CC3)cc2C1=O.
What is the InChIKey of 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione?
The InChIKey is UUIGXJARSPKEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-15(2)14-26-21(28)17-7-6-16(13-18(17)22(26)29)20(27)24-8-4-9-25(11-10-24)23(30)19-5-3-12-31-19/h3,5-7,12-13,15H,4,8-11,14H2,1-2H3.
What are the key properties of 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione?
5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione has a molecular weight of 423.47 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione is sourced from PubChem (CID 108544705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).